Variational quantum Monte Carlo calculation of electronic and structural properties of crystals Page: 1 of 14
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Proceedings of Quantum Simulation of Condensed Matter Phenomena
Los Alamos, NM, August 8-11, 1989
VARIATIONAL QUANTUM MONTE CARLO CALCULATION OF ELECTRONIC AND
STRUCTURAL PROPERTIES OF CRYSTALS
STEVEN G. LOUIE
Department of Physics, University of California
Materials and Chemical Sciences Division,
Lawrence Berkeley Laboratory, Berkeley, California 94720 USA
Calculation of the electronic and structural properties of
solids using a variational quantum Monte Carlo nonlocal pseudo-
potential approach is described. Ionization potentials and
electron affinities for atoms, and binding energies and struc-
tural properties for crystals are found to be in very good
agreement with experiment. The approach employs a correlated
many-electron wavefunction of the J as trow-S later form and the
exact Coulomb interaction between valence electrons. One- and
two-body terms in the Jastrow factor are used and found neces-
sary for an accurate description of the electron-electron
energy for the systems considered. The method has further been
applied to compute various single-particle properties for
solids including the single-particle orbital occupancy, elec-
tron pair correlation functions, and quasi particle excitation
In calculation of materials properties, as in the case of atoms and
molecules, accurate treatment of electron correlations is essential.
With the exception of several recent works,*"3 present-day ab initio
methods for solid-state systems treat many-electron effects-Ey"employ-
ing basically either 1) the local density functional (LDA) formalism or
2} some type of Hartree-Fock (H-F) plus correlation corrections ap-
proach with the corrections usually determined by perturbation theory.
The LDA is by far the more popular approach whereas H-F plus correc-
tions calculations have been mostly restricted to the binding energy of
insulating crystals composed of the lighter elements. The local den-
sity functional approach^ has been applied to a wide range of materials
with much success on various ground-state properties that are obtain-
able from relative changes in total energies. The LDA, however, has
problems in giving accurate absolute cohesive energies, properties of
systems with highly correlated electrons (such as the d and f electron
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Louie, S.G. Variational quantum Monte Carlo calculation of electronic and structural properties of crystals, article, September 1, 1989; [Berkeley,] California. (https://digital.library.unt.edu/ark:/67531/metadc1093861/m1/1/: accessed March 25, 2019), University of North Texas Libraries, Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.